1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 603402
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H35N5O/c1-20(2)12-15(13-21(3,4)23-20)11-19(27)25-9-7-17(8-10-25)26-14-18(22-24-26)16-5-6-16/h14-17,23H,5-13H2,1-4H3
• InChIKey: FJUXTMOHEQYGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• Synonyms: 4-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,2,6,6-tetramethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3612138
• LogD (pH = 7.4): -0.9382596
• Log P: 1.8715796
• Molar Refractivity: 118.1521 cm^3
• Polarizability: 41.720478 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4